CID 16131504

Dgtggtgggt

Structural Information

Molecular Formula
C90H113N36O58P9
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C90H113N36O58P9/c1-31-13-118(88(137)115-73(31)128)52-4-34(127)43(168-52)16-160-186(143,144)180-38-8-56(122-26-98-62-68(122)104-83(92)110-77(62)132)172-47(38)20-165-191(153,154)184-42-12-60(126-30-102-66-72(126)108-87(96)114-81(66)136)176-51(42)24-167-193(157,158)183-41-11-59(125-29-101-65-71(125)107-86(95)113-80(65)135)174-49(41)22-164-188(147,148)178-36-6-54(120-15-33(3)75(130)117-90(120)139)170-46(36)19-162-190(151,152)181-39-9-57(123-27-99-63-69(123)105-84(93)111-78(63)133)175-50(39)23-166-192(155,156)182-40-10-58(124-28-100-64-70(124)106-85(94)112-79(64)134)173-48(40)21-163-187(145,146)177-35-5-53(119-14-32(2)74(129)116-89(119)138)169-45(35)18-161-189(149,150)179-37-7-55(171-44(37)17-159-185(140,141)142)121-25-97-61-67(121)103-82(91)109-76(61)131/h13-15,25-30,34-60,127H,4-12,16-24H2,1-3H3,(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,115,128,137)(H,116,129,138)(H,117,130,139)(H2,140,141,142)(H3,91,103,109,131)(H3,92,104,110,132)(H3,93,105,111,133)(H3,94,106,112,134)(H3,95,107,113,135)(H3,96,108,114,136)
InChIKey
LHWSVMURRWPCLT-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2904.4639 Da
Monoisotopic Mass

-20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2905.4712 279.7
[M+Na]+ 2927.4531 284.0
[M-H]- 2903.4566 280.4
[M+NH4]+ 2922.4977 281.2
[M+K]+ 2943.4271 281.8
[M+H-H2O]+ 2887.4612 279.3
[M+HCOO]- 2949.4621 281.7
[M+CH3COO]- 2963.4778 282.4
[M+Na-2H]- 2925.4386 286.8
[M]+ 2904.4634 281.7
[M]- 2904.4644 281.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.